GENERAL INFO

Title: 000046357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1145.55472843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2856 -1.6680 0.0489 6.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0189 -106.4752 -113.7321 13.2896 -0.4298 -0.2290

JOB |

Energies

Energy Value Units
SCF Done: -1145.55474034 Eh
Zero-point correction 0.194512 Eh
Thermal correction to Energy 0.209042 Eh
Thermal correction to Enthalpy 0.209986 Eh
Thermal correction to Gibbs Free Energy 0.152634 Eh
Sum of electronic and zero-point Energies -1145.360228 Eh
Sum of electronic and thermal Energies -1145.345699 Eh
Sum of electronic and thermal Enthalpies -1145.344755 Eh
Sum of electronic and thermal Free Energies -1145.402106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3278 1.5010 -0.0005 6.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9683 -106.5211 -113.7400 -14.7972 0.0217 0.0022

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